ethyl 5-[(3-cyano-2-pyridinyl)oxy]-1-(4-methoxyphenyl)-2-methylindole-3-carboxylate

C25H21N3O4 — CID 1376947

IUPACethyl 5-[(3-cyano-2-pyridinyl)oxy]-1-(4-methoxyphenyl)-2-methylindole-3-carboxylate
SMILESCCOC(=O)c1c(C)n(-c2ccc(OC)cc2)c2ccc(Oc3ncccc3C#N)cc12
InChIInChI=1S/C25H21N3O4/c1-4-31-25(29)23-16(2)28(18-7-9-19(30-3)10-8-18)22-12-11-20(14-21(22)23)32-24-17(15-26)6-5-13-27-24/h5-14H,4H2,1-3H3
InChIKeyNOUMSOVEYWUNPF-UHFFFAOYSA-N
MW427.46 g/mol
LogP5.18
Rot. Bonds6

About ethyl 5-[(3-cyano-2-pyridinyl)oxy]-1-(4-methoxyphenyl)-2-methylindole-3-carboxylate

ethyl 5-[(3-cyano-2-pyridinyl)oxy]-1-(4-methoxyphenyl)-2-methylindole-3-carboxylate (PubChem CID 1376947) has the molecular formula C25H21N3O4 and a molecular weight of 427.46 g/mol. Its IUPAC name is ethyl 5-[(3-cyano-2-pyridinyl)oxy]-1-(4-methoxyphenyl)-2-methylindole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(3-cyano-2-pyridinyl)oxy]-1-(4-methoxyphenyl)-2-methylindole-3-carboxylate
PubChem CID1376947
Molecular FormulaC25H21N3O4
Molecular Weight427.46 g/mol
Exact Mass427.15
IUPAC Nameethyl 5-[(3-cyano-2-pyridinyl)oxy]-1-(4-methoxyphenyl)-2-methylindole-3-carboxylate
SMILESCCOC(=O)c1c(C)n(-c2ccc(OC)cc2)c2ccc(Oc3ncccc3C#N)cc12
InChIInChI=1S/C25H21N3O4/c1-4-31-25(29)23-16(2)28(18-7-9-19(30-3)10-8-18)22-12-11-20(14-21(22)23)32-24-17(15-26)6-5-13-27-24/h5-14H,4H2,1-3H3
InChIKeyNOUMSOVEYWUNPF-UHFFFAOYSA-N
XLogP5.18
TPSA86.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.46
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(3-cyano-2-pyridinyl)oxy]-1-(4-methoxyphenyl)-2-methylindole-3-carboxylate?
The IUPAC name of ethyl 5-[(3-cyano-2-pyridinyl)oxy]-1-(4-methoxyphenyl)-2-methylindole-3-carboxylate (CID 1376947) is ethyl 5-[(3-cyano-2-pyridinyl)oxy]-1-(4-methoxyphenyl)-2-methylindole-3-carboxylate.
What is the SMILES notation for ethyl 5-[(3-cyano-2-pyridinyl)oxy]-1-(4-methoxyphenyl)-2-methylindole-3-carboxylate?
The canonical SMILES for ethyl 5-[(3-cyano-2-pyridinyl)oxy]-1-(4-methoxyphenyl)-2-methylindole-3-carboxylate is CCOC(=O)c1c(C)n(-c2ccc(OC)cc2)c2ccc(Oc3ncccc3C#N)cc12.
What is the InChIKey of ethyl 5-[(3-cyano-2-pyridinyl)oxy]-1-(4-methoxyphenyl)-2-methylindole-3-carboxylate?
The InChIKey is NOUMSOVEYWUNPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O4/c1-4-31-25(29)23-16(2)28(18-7-9-19(30-3)10-8-18)22-12-11-20(14-21(22)23)32-24-17(15-26)6-5-13-27-24/h5-14H,4H2,1-3H3.
What are the key properties of ethyl 5-[(3-cyano-2-pyridinyl)oxy]-1-(4-methoxyphenyl)-2-methylindole-3-carboxylate?
ethyl 5-[(3-cyano-2-pyridinyl)oxy]-1-(4-methoxyphenyl)-2-methylindole-3-carboxylate has a molecular weight of 427.46 g/mol, XLogP of 5.18, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(3-cyano-2-pyridinyl)oxy]-1-(4-methoxyphenyl)-2-methylindole-3-carboxylate is sourced from PubChem (CID 1376947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).